2-(adamantan-1-ylformamido)-N-(6-{[(benzyloxy)carbonyl]amino}-1-{[(tert-butoxy)carbonyl]oxy}-1-oxohexan-2-yl)-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 183565
• Molecular Formular: C41H52N4O8
• Molecular Mass: 728.87358
• Monoisotopic Mass: 728.37851464
• SMILES: C12(C(=O)NC(C(=O)NC(C(=O)OC(=O)OC(C)(C)C)CCCCNC(=O)OCc3ccccc3)Cc3c[nH]c4c3cccc4)CC3CC(C2)C[C@H](C1)C3
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCC(C(=O)OC(=O)OC(C)(C)C)NC(=O)C(NC(=O)C12CC3C[C@@H](C2)CC(C1)C3)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C41H52N4O8/c1-40(2,3)53-39(50)52-36(47)33(15-9-10-16-42-38(49)51-25-26-11-5-4-6-12-26)44-35(46)34(20-30-24-43-32-14-8-7-13-31(30)32)45-37(48)41-21-27-17-28(22-41)19-29(18-27)23-41/h4-8,11-14,24,27-29,33-34,43H,9-10,15-23,25H2,1-3H3,(H,42,49)(H,44,46)(H,45,48)/t27-,28?,29?,33?,34?,41?
• InChIKey: CCEMXFRCNDMIOG-QWADNXQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)-N-(6-{[(benzyloxy)carbonyl]amino}-1-{[(tert-butoxy)carbonyl]oxy}-1-oxohexan-2-yl)-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: 2-(adamantan-1-ylformamido)-N-(6-{[(benzyloxy)carbonyl]amino}-1-[(tert-butoxycarbonyl)oxy]-1-oxohexan-2-yl)-3-(1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164239475
• PubChem CID: 3364214

CALCULATED PROPERTIES

• Acid pKa: 12.064272
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 6.6766076
• LogD (pH = 7.4): 6.6766057
• Log P: 6.676614
• Molar Refractivity: 196.5483 cm^3
• Polarizability: 78.51653 Å^3
• Polar Surface Area: 164.92 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds